2-(adamantan-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 791486
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H29N3O/c1-24(14-20-23-18-5-3-4-6-19(18)25(20)2)21(26)13-22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-14H2,1-2H3
• InChIKey: IQZLGONKWLGJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(1-adamantyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.167074
• LogD (pH = 7.4): 3.2590733
• Log P: 3.2603939
• 摩尔折射率: 102.2999 cm^3
• 极化性: 41.22865 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.91
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4